Cotarninium
PubChem CID: 160909
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cotarninium, Cotarninium ion, Cotarninium cation, Cotarnine chloride cation, 4SIM4898JC, UNII-4SIM4898JC, 20276-45-3, 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 1,3-Dioxolo(4,5-g)isoquinolinium, 7,8-dihydro-4-methoxy-6-methyl-, 4-methoxy-6-methyl-7,8-dihydro-(1,3)dioxolo(4,5-g)isoquinolin-6-ium, 4-methoxy-6-methyl-7,8-dihydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium, chloride, Oprea1_199509, BSPBio_001762, SCHEMBL3697834, CHEMBL1616073, CHEBI:182032, BBL029394, STK074628, STK801815, AKOS005135820, NCGC00160227-01, NCGC00160227-02, BRD-K79535367-003-02-5, Q27260433 |
|---|---|
| Topological Polar Surface Area | 30.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C12H14NO3+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGZAOSLMBZSSTE-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -1.597 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.752 |
| Compound Name | Cotarninium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.097 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 220.097 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6339375999999999 |
| Inchi | InChI=1S/C12H14NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5-6H,3-4,7H2,1-2H3/q+1 |
| Smiles | C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients